#------------------------------------------------------------------------------ #$Date: 2021-04-10 07:45:59 +0300 (Sat, 10 Apr 2021) $ #$Revision: 264028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022353.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022353 _cell_angle_alpha 90.000 _cell_angle_beta 93.296 _cell_angle_gamma 90.000 _cell_length_a 11.8395 _cell_length_b 24.2855 _cell_length_c 17.3557 _exptl_crystal_F_000 2192.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file ov3150IVsup5.hkl _cod_data_source_block IV _shelx_title ' TSBB-304 (L1014)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 10517.55 9613.11 2732.48 o 3 0 0 21372.82 20767.44 286.17 o 4 0 0 2233.48 2304.27 46.11 o 5 0 0 1385.37 1411.16 29.19 o 6 0 0 23561.72 23812.94 328.29 o 7 0 0 36715.48 36685.57 498.68 o 8 0 0 9727.29 9751.38 184.26 o 9 0 0 3278.13 3314.01 68.58 o 10 0 0 1878.09 1715.46 83.65 o 11 0 0 70.04 109.01 31.76 o 12 0 0 134.35 81.58 37.75 o 13 0 0 198.82 205.24 52.49 o 14 0 0 344.64 437.51 79.88 o 15 0 0 814.88 707.93 130.77 o 2 1 0 252.35 204.67 26.41 o 3 1 0 3663.96 3569.50 36.45 o 4 1 0 68.64 61.83 5.72 o 5 1 0 4220.48 4208.80 50.94 o 6 1 0 2770.55 2864.88 38.14 o 7 1 0 21989.98 22942.52 239.89 o 8 1 0 2728.36 2959.17 41.36 o 9 1 0 2913.90 2795.55 43.89 o 10 1 0 522.54 512.56 25.44 o 11 1 0 105.61 86.10 21.88 o 12 1 0 577.06 499.90 49.89 o 13 1 0 393.58 368.10 36.73 o 14 1 0 706.09 749.07 82.69 o 15 1 0 354.30 149.81 77.37 o 2 2 0 488.58 390.95 65.08 o 3 2 0 7300.09 6945.99 59.62 o 4 2 0 10088.56 9367.42 75.19 o 5 2 0 10993.79 10963.07 93.40 o 6 2 0 9152.23 9351.09 103.57 o 7 2 0 1843.07 1833.62 35.26 o 8 2 0 1883.95 1960.75 43.13 o 9 2 0 3023.72 3181.23 49.77 o 10 2 0 8576.30 8943.98 140.19 o 11 2 0 4444.35 4484.17 86.09 o 12 2 0 4484.49 4408.92 160.47 o 13 2 0 2604.88 2667.38 89.37 o 14 2 0 63.10 151.10 62.20 o 15 2 0 721.14 570.74 100.81 o 1 3 0 247.74 184.82 30.52 o 2 3 0 701.87 663.73 20.74 o 3 3 0 22.49 37.80 4.23 o 4 3 0 684.15 673.28 10.70 o 5 3 0 5353.43 5242.06 47.07 o 6 3 0 9497.78 9067.82 79.86 o 7 3 0 8471.33 8829.36 124.95 o 8 3 0 13190.21 13295.25 146.02 o 9 3 0 142.59 182.05 18.33 o 10 3 0 874.54 999.46 31.98 o 11 3 0 170.02 286.52 26.36 o 12 3 0 21.82 75.80 30.19 o 13 3 0 1277.24 1336.26 78.57 o 14 3 0 1822.31 1730.22 108.27 o 15 3 0 530.71 307.62 121.72 o 0 4 0 11579.02 10159.52 609.78 o 1 4 0 7268.10 6302.60 93.90 o 2 4 0 6985.76 6411.02 53.84 o 3 4 0 11465.68 10827.59 83.90 o 4 4 0 13541.83 13184.87 105.60 o 5 4 0 13995.11 13767.24 228.59 o 6 4 0 9662.17 10042.51 209.97 o 7 4 0 329.06 291.24 12.52 o 8 4 0 1146.79 1007.67 26.64 o 9 4 0 6101.80 5841.49 80.01 o 10 4 0 13684.88 14085.31 254.50 o 11 4 0 11525.99 12097.31 200.08 o 12 4 0 8292.04 8673.23 157.69 o 13 4 0 2850.06 3028.73 88.01 o 14 4 0 3.37 475.08 1803.72 o 15 4 0 64.66 -103.61 112.66 o 1 5 0 4486.23 4473.57 52.57 o 2 5 0 13200.43 12904.57 114.15 o 3 5 0 17599.66 16944.89 139.37 o 4 5 0 24092.51 23623.17 179.55 o 5 5 0 16492.96 16795.28 127.56 o 6 5 0 2018.13 2005.82 40.90 o 7 5 0 69.12 56.23 8.52 o 8 5 0 1103.18 1116.41 19.14 o 9 5 0 1210.99 1370.46 31.11 o 10 5 0 1490.05 1450.84 41.69 o 11 5 0 435.47 431.74 35.60 o 12 5 0 693.83 636.40 35.40 o 13 5 0 3.84 50.73 37.37 o 14 5 0 203.57 189.40 81.54 o 15 5 0 150.87 204.28 119.05 o 1 6 0 35998.84 33938.89 340.64 o 2 6 0 10.62 65.09 6.75 o 3 6 0 2507.13 2292.28 23.30 o 4 6 0 3695.73 3723.08 35.48 o 5 6 0 4452.91 4452.87 39.33 o 6 6 0 3105.80 2913.14 27.35 o 7 6 0 6076.04 5877.68 179.55 o 8 6 0 657.41 586.28 16.92 o 9 6 0 104.37 129.40 19.61 o 10 6 0 48.25 154.48 43.82 o 11 6 0 1131.03 1082.31 45.80 o 12 6 0 2015.54 2031.86 61.91 o 13 6 0 182.04 182.05 38.69 o 14 6 0 133.13 94.01 45.94 o 15 6 0 125.37 -84.18 84.18 o 1 7 0 3861.93 3251.66 40.91 o 2 7 0 23975.93 24079.90 218.55 o 3 7 0 8479.56 8793.94 78.69 o 4 7 0 30195.57 29479.05 239.89 o 5 7 0 19961.54 20298.85 155.62 o 6 7 0 1165.67 971.13 13.57 o 7 7 0 4188.24 4157.20 39.10 o 8 7 0 5637.23 5730.21 136.67 o 9 7 0 8859.11 9151.55 87.69 o 10 7 0 621.37 538.05 22.38 o 11 7 0 799.02 689.59 48.38 o 12 7 0 26.74 -0.40 28.05 o 13 7 0 654.31 539.87 49.70 o 14 7 0 589.24 614.35 103.94 o 0 8 0 36461.62 33890.38 427.42 o 1 8 0 48737.57 46357.75 472.08 o 2 8 0 6672.25 6256.84 63.91 o 3 8 0 7652.01 8208.22 84.52 o 4 8 0 3770.59 4029.29 38.82 o 5 8 0 7341.47 7520.03 62.62 o 6 8 0 6181.15 6029.95 51.41 o 7 8 0 14063.40 14066.14 111.26 o 8 8 0 6548.15 6440.83 93.41 o 9 8 0 10706.76 10516.38 129.80 o 10 8 0 493.97 487.11 22.38 o 11 8 0 454.85 332.69 28.92 o 12 8 0 23.64 42.13 39.16 o 13 8 0 2.87 11.18 49.75 o 14 8 0 33.26 32.59 65.58 o 1 9 0 2899.14 3034.23 57.34 o 2 9 0 2276.99 2265.41 27.53 o 3 9 0 2259.91 2270.71 36.75 o 4 9 0 1917.15 2126.41 24.29 o 5 9 0 235.21 189.76 8.67 o 6 9 0 14585.25 15265.17 119.48 o 7 9 0 15620.06 15852.51 128.33 o 8 9 0 12275.53 12478.39 115.12 o 9 9 0 5491.30 5448.04 84.14 o 10 9 0 5408.65 5291.25 120.87 o 11 9 0 537.11 526.99 43.18 o 12 9 0 896.88 878.68 65.54 o 13 9 0 3173.49 3553.72 151.04 o 14 9 0 4297.45 4353.57 173.40 o 0 10 0 3836.19 4371.33 73.31 o 1 10 0 2290.34 2163.18 30.49 o 2 10 0 233.13 217.26 10.65 o 3 10 0 25832.31 26782.65 268.19 o 4 10 0 2645.85 2973.63 34.31 o 5 10 0 1679.87 1493.90 21.29 o 6 10 0 272.60 270.46 9.31 o 7 10 0 1179.18 1047.97 25.99 o 8 10 0 68.29 81.44 11.41 o 9 10 0 0.80 22.54 10.38 o 10 10 0 1226.80 1261.58 71.13 o 11 10 0 1.48 -20.05 20.05 o 12 10 0 193.16 136.61 53.00 o 13 10 0 44.71 101.28 57.48 o 14 10 0 124.04 144.04 67.07 o 1 11 0 4.95 -5.89 13.69 o 2 11 0 10571.45 10334.57 102.36 o 3 11 0 3967.57 3814.68 45.13 o 4 11 0 2882.27 2451.74 40.77 o 5 11 0 21.11 6.83 9.63 o 6 11 0 2618.25 2471.68 29.82 o 7 11 0 11113.67 10878.01 101.40 o 8 11 0 10535.52 10581.10 110.20 o 9 11 0 9355.69 9336.52 93.89 o 10 11 0 341.00 329.03 23.43 o 11 11 0 23.80 -13.33 21.86 o 12 11 0 608.86 616.51 67.85 o 13 11 0 2219.09 2356.26 117.63 o 14 11 0 2117.32 2000.78 154.48 o 0 12 0 29852.15 29287.84 402.12 o 1 12 0 20318.41 20601.69 189.05 o 2 12 0 15707.12 15934.56 148.11 o 3 12 0 2214.95 2177.77 51.44 o 4 12 0 3390.75 3456.61 55.61 o 5 12 0 983.90 796.39 17.41 o 6 12 0 2921.72 2752.03 32.92 o 7 12 0 3344.95 3218.95 55.54 o 8 12 0 3437.18 3323.49 43.69 o 9 12 0 2626.36 2580.22 49.30 o 10 12 0 1350.88 1287.83 81.44 o 11 12 0 1775.97 1845.58 85.30 o 12 12 0 1.55 -53.92 53.92 o 13 12 0 104.63 65.89 64.39 o 14 12 0 9.69 92.95 120.92 o 1 13 0 7677.48 7510.68 76.61 o 2 13 0 19599.73 20018.83 179.74 o 3 13 0 27463.60 26916.14 354.31 o 4 13 0 28149.04 28475.01 268.42 o 5 13 0 17603.30 17521.68 162.74 o 6 13 0 4861.49 4754.82 53.39 o 7 13 0 184.69 201.28 12.91 o 8 13 0 928.04 876.21 18.64 o 9 13 0 137.48 106.04 18.97 o 10 13 0 359.14 285.92 33.39 o 11 13 0 5.33 -2.74 43.04 o 12 13 0 89.48 59.69 54.09 o 13 13 0 260.21 161.55 66.09 o 0 14 0 18.02 14.64 15.75 o 1 14 0 639.55 565.36 14.79 o 2 14 0 5.43 -8.99 8.99 o 3 14 0 3194.27 3340.90 39.24 o 4 14 0 2104.49 2312.16 34.42 o 5 14 0 1026.80 962.21 26.01 o 6 14 0 9.55 6.75 11.29 o 7 14 0 17.67 53.86 12.85 o 8 14 0 666.98 582.93 22.14 o 9 14 0 1781.24 1827.38 72.02 o 10 14 0 1515.30 1680.38 64.09 o 11 14 0 1108.21 1212.41 57.43 o 12 14 0 1210.99 1051.28 90.84 o 13 14 0 132.08 46.22 66.00 o 1 15 0 1529.80 1585.42 25.65 o 2 15 0 8672.85 8427.72 79.78 o 3 15 0 25785.32 26708.42 297.99 o 4 15 0 9152.91 9284.81 101.93 o 5 15 0 4165.77 4067.67 72.74 o 6 15 0 763.43 658.18 32.36 o 7 15 0 17.12 20.10 14.40 o 8 15 0 525.97 556.19 24.87 o 9 15 0 600.59 581.94 44.80 o 10 15 0 837.21 879.21 51.76 o 11 15 0 625.98 622.89 82.22 o 12 15 0 75.96 198.08 47.93 o 13 15 0 313.22 308.95 127.84 o 0 16 0 21.68 -13.08 16.84 o 1 16 0 1100.35 928.53 19.46 o 2 16 0 5237.62 4937.84 59.53 o 3 16 0 2840.15 2808.45 35.86 o 4 16 0 3090.16 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18 0 2147.10 2287.94 94.04 o 12 18 0 75.16 181.81 66.59 o 1 19 0 1504.99 1452.19 37.50 o 2 19 0 0.29 -12.80 12.80 o 3 19 0 1692.70 1544.51 26.39 o 4 19 0 5.94 10.03 17.13 o 5 19 0 20.99 31.20 16.77 o 6 19 0 384.13 309.95 26.75 o 7 19 0 149.73 80.14 37.08 o 8 19 0 122.75 122.02 40.10 o 9 19 0 11.92 56.89 43.61 o 10 19 0 0.75 85.49 46.42 o 11 19 0 294.43 258.16 46.02 o 12 19 0 322.49 230.28 64.29 o 0 20 0 13490.80 13319.66 211.32 o 1 20 0 20040.55 20323.72 240.33 o 2 20 0 11548.20 11922.57 143.97 o 3 20 0 1379.50 1337.65 27.40 o 4 20 0 817.45 754.22 25.81 o 5 20 0 6606.29 6347.16 115.98 o 6 20 0 4949.09 4885.51 115.85 o 7 20 0 8521.22 8562.72 163.15 o 8 20 0 4839.10 4959.45 112.64 o 9 20 0 811.06 698.26 58.95 o 10 20 0 0.55 23.28 48.80 o 11 20 0 382.38 346.70 55.09 o 1 21 0 601.33 538.63 18.50 o 2 21 0 433.12 345.82 17.81 o 3 21 0 2753.82 2572.62 44.57 o 4 21 0 3138.31 3074.81 59.00 o 5 21 0 2532.58 2558.20 81.96 o 6 21 0 2593.01 2649.04 72.61 o 7 21 0 1866.47 1852.38 65.98 o 8 21 0 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96.38 o 1 25 0 1353.37 1244.75 68.63 o 2 25 0 4040.21 3975.27 133.02 o 3 25 0 5235.44 5556.91 136.13 o 4 25 0 5194.30 5512.11 187.18 o 5 25 0 5100.66 5149.76 143.27 o 6 25 0 313.46 282.40 46.32 o 7 25 0 703.67 747.05 67.94 o 8 25 0 61.38 102.80 56.70 o 9 25 0 74.32 178.23 118.45 o 0 26 0 4352.49 4651.47 245.57 o 1 26 0 4682.44 4874.59 243.31 o 2 26 0 3918.17 4506.86 163.36 o 3 26 0 412.12 459.93 42.17 o 4 26 0 60.19 -45.43 59.80 o 5 26 0 525.18 585.36 50.69 o 6 26 0 1319.61 1284.83 66.79 o 7 26 0 709.19 738.75 106.91 o 8 26 0 609.04 615.94 92.99 o 1 27 0 192.14 111.95 40.87 o 2 27 0 1223.21 1150.46 63.29 o 3 27 0 1648.52 1425.18 62.80 o 4 27 0 1120.03 870.02 62.20 o 5 27 0 144.10 42.91 42.69 o 6 27 0 153.18 54.28 58.10 o 7 27 0 471.00 436.93 64.08 o 0 28 0 2396.89 2404.14 168.06 o 1 28 0 3859.46 4528.08 248.10 o 2 28 0 1131.78 1184.37 63.88 o 3 28 0 642.05 630.03 48.03 o 4 28 0 26.28 75.41 44.07 o 5 28 0 87.83 -19.02 44.96 o 6 28 0 896.22 854.61 85.40 o 7 28 0 899.13 807.65 109.69 o 1 29 0 80.97 140.96 72.96 o 2 29 0 101.15 96.42 94.45 o 3 29 0 200.53 150.48 48.39 o 4 29 0 0.54 10.84 86.36 o 5 29 0 254.43 135.53 58.25 o 0 30 0 551.01 696.52 102.58 o 1 30 0 355.52 350.48 72.34 o 2 30 0 133.53 118.05 67.78 o 3 30 0 234.13 267.49 72.62 o 4 30 0 65.33 58.12 68.97 o 1 31 0 266.56 195.88 79.00 o 2 31 0 928.94 1020.26 255.69 o -15 1 1 632.77 490.02 149.68 o -14 1 1 415.50 364.07 56.95 o -13 1 1 357.50 393.84 67.01 o -12 1 1 968.15 922.86 42.53 o -11 1 1 2249.62 2142.64 49.51 o -10 1 1 1832.73 1838.17 45.71 o -9 1 1 611.06 678.00 32.36 o -8 1 1 5976.21 5734.57 67.12 o -7 1 1 12249.20 11506.71 131.57 o -6 1 1 29182.43 29586.86 329.77 o -5 1 1 14480.62 14016.71 127.43 o -4 1 1 8371.84 7981.61 67.20 o -3 1 1 6.62 26.61 4.81 o -2 1 1 15604.21 14320.05 1052.48 o 2 1 1 44665.84 38956.21 4556.89 o 3 1 1 8154.68 7878.94 71.36 o 4 1 1 575.90 656.86 15.75 o 5 1 1 9610.21 9186.39 106.55 o 6 1 1 19303.26 18665.04 187.58 o 7 1 1 19878.34 20319.86 198.42 o 8 1 1 14246.17 14741.36 149.64 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50.12 21.73 o 11 2 1 847.01 853.84 35.34 o 12 2 1 1.24 57.12 26.21 o 13 2 1 1201.27 1228.25 76.29 o 14 2 1 1237.70 1193.41 79.44 o 15 2 1 771.52 505.78 133.97 o -15 3 1 1811.58 1609.91 149.82 o -14 3 1 3.37 -2.85 68.18 o -13 3 1 460.60 486.28 80.62 o -12 3 1 3603.85 3804.46 71.55 o -11 3 1 10662.30 11138.17 159.76 o -10 3 1 13261.44 13205.53 178.29 o -9 3 1 4474.80 4355.16 68.73 o -8 3 1 16411.39 15894.91 172.46 o -7 3 1 237.77 333.65 15.23 o -6 3 1 2629.16 2624.02 28.50 o -5 3 1 3771.69 3408.90 90.86 o -4 3 1 770.71 687.42 9.95 o -3 3 1 705.78 687.00 8.56 o -2 3 1 2546.57 2768.04 35.72 o -1 3 1 1681.21 1409.30 155.07 o 0 3 1 4497.55 3539.71 273.44 o 1 3 1 4713.26 2724.13 542.75 o 2 3 1 5861.03 5619.61 116.58 o 3 3 1 5339.28 5503.28 47.44 o 4 3 1 3530.61 3464.54 32.86 o 5 3 1 9265.20 9207.75 263.26 o 6 3 1 2586.39 2657.09 27.38 o 7 3 1 17.32 62.64 6.67 o 8 3 1 45.52 99.95 14.65 o 9 3 1 3734.71 3838.39 60.68 o 10 3 1 5436.43 5069.00 103.06 o 11 3 1 6312.61 6353.72 110.91 o 12 3 1 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